Phenethyl phenylacetate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite model developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

no

Type of method:

other: MCI Method

Media:

soil

Radiolabelling:

no

Test temperature:

25 °C

Analytical monitoring:

no

Key result

Type:

Koc

Value:

8 182 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 3.9129 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(OCCc(cccc1)c1)Cc(cccc2)c2

CHEM : Benzeneacetic acid, 2-phenylethyl ester

MOL FOR: C16 H16 O2

MOL WT : 240.30

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 8.843

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.2098

Fragment Correction(s):

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 3.9129

Estimated Koc: 8182 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 8182 L/kg (log Koc=3.9129) by means of MCI method (at 25 °C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Executive summary:

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 8182 L/kg (log Koc=3.9129) by means of MCI method (at 25 ° C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Description of key information

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 8182 L/kg (log Koc=3.9129) by means of MCI method (at 25 ° C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

8 182

Additional information

Various predicted data of the test chemical and supporting weight of evidence studies for its structurally similar read across chemical were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using the KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 8182 L/kg (log Koc=3.9129) by means of MCI method (at 25 ° C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

Similarly the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test chemical was estimated to be 3962.17 (Log Koc = 3.597) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

In another prediction done by using SciFinder database (American Chemical Society (ACS), was used for predicting the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 3290 (log Koc = 3.517) at pH range 1-10, respectively (at 25 °C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

In a supporting weight of evidence study from study report, the adsorption coefficient Koc in soil and in sewage sludge of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately weighing 8 mg of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 800 mg/l. The pH of test substance was 7.6.Each of the reference substance and test substance were analyzed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k. The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances 2 - nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, Nmethylbenzamide, Benzamide were chosen having Koc value range from 1.239 to 2.47.The Log Koc value of test chemical was determined to be 3.624±0.002 dimensionless at 25°C. This log Koc value indicates that the substance has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

In the sixth weight of evidence study from authoritative database, the adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test chemical was estimated to be 10400 (Log Koc = 4.01). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

On the basis of above overall results for test chemical, it can be concluded that the log Koc value of test chemical was estimated to be ranges from 3.517 to 4.01, respectively, indicating that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.